N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 529796
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O)C1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-2-3-11-9-21(12-4-6-25-7-5-12)10-14(11)19-15(22)13-8-18-17(24)20-16(13)23/h8,11-12,14H,2-7,9-10H2,1H3,(H,19,22)(H2,18,20,23,24)/t11-,14-/m0/s1
• InChIKey: BEUZWABOUVZRLQ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: 2,4-dioxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.862784
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9371796
• LogD (pH = 7.4): -2.6543658
• Log P: -1.482531
• 摩尔折射率: 91.4421 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5